LiNb(PO3)4
Alexandria ALEXAlex-ID: agm005238276 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_61_spg4
Nb2(PO4)3 LiPO3 P P2O5
2024-10-06 00:36:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238276).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005238276
data_agm005238276
_cell_length_a 8.44052
_cell_length_b 7.33028
_cell_length_c 7.57573
_cell_angle_alpha 84.53342
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 466.58872
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.38781 0.65274 0.67202 1.00000
Li2 Li 0.88781 0.34726 0.32798 1.00000
Nb1 Nb 0.78802 0.73417 0.21722 1.00000
Nb2 Nb 0.28802 0.26583 0.78278 1.00000
P1 P 0.85518 0.97328 0.56751 1.00000
P2 P 0.17926 0.92089 0.10746 1.00000
P3 P 0.01521 0.62426 0.58761 1.00000
P4 P 0.40252 0.59512 0.09753 1.00000
P5 P 0.90252 0.40488 0.90247 1.00000
P6 P 0.51521 0.37574 0.41239 1.00000
P7 P 0.67926 0.07911 0.89254 1.00000
P8 P 0.35518 0.02672 0.43249 1.00000
O1 O 0.77475 0.95758 0.76209 1.00000
O2 O 0.21613 0.00122 0.92217 1.00000
O3 O 0.74715 0.87613 0.44899 1.00000
O4 O 0.01031 0.89778 0.16733 1.00000
O5 O 0.01010 0.83906 0.60865 1.00000
O6 O 0.40919 0.83690 0.48413 1.00000
O7 O 0.25449 0.71944 0.13647 1.00000
O8 O 0.55649 0.69618 0.09760 1.00000
O9 O 0.96038 0.58836 0.40325 1.00000
O10 O 0.87035 0.49835 0.06747 1.00000
O11 O 0.88398 0.54938 0.73074 1.00000
O12 O 0.17418 0.54686 0.64235 1.00000
O13 O 0.67418 0.45314 0.35765 1.00000
O14 O 0.38398 0.45062 0.26926 1.00000
O15 O 0.37035 0.50165 0.93253 1.00000
O16 O 0.46038 0.41164 0.59675 1.00000
O17 O 0.05649 0.30382 0.90240 1.00000
O18 O 0.75449 0.28056 0.86353 1.00000
O19 O 0.90919 0.16310 0.51587 1.00000
O20 O 0.51010 0.16094 0.39135 1.00000
O21 O 0.51031 0.10222 0.83267 1.00000
O22 O 0.24715 0.12387 0.55101 1.00000
O23 O 0.71613 0.99878 0.07783 1.00000
O24 O 0.27475 0.04242 0.23791 1.00000
